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MassBank Record: KO002451

Benzocaine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002451
RECORD_TITLE: Benzocaine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B011

CH$NAME: Benzocaine
CH$NAME: Ethyl aminobenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H11NO2
CH$EXACT_MASS: 165.07898
CH$SMILES: CCOC(=O)c(c1)ccc(N)c1
CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
CH$LINK: CAS 94-09-7
CH$LINK: KEGG C07527
CH$LINK: NIKKAJI J4.690F
CH$LINK: PUBCHEM SID:9730
CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021804

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002f-9100000000-e16fc2db7a632fc6f4da
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.100 242574.5 13
  43.300 74257.5 4
  44.900 712872.0 37
  51.100 89109.0 5
  57.200 29703.0 2
  59.200 366337.0 19
  65.200 4306935.0 224
  66.100 163366.5 8
  66.900 386139.0 20
  73.000 1153466.5 60
  77.100 19242593.5 999
  77.900 74257.5 4
  78.900 59406.0 3
  84.300 94059.5 5
  84.600 19802.0 1
  91.400 103960.5 5
  91.900 17148532.0 890
  93.200 3089112.0 160
  94.100 6351491.5 330
  94.900 1346536.0 70
  98.600 14851.5 1
  105.200 108911.0 6
  107.800 29703.0 2
  110.000 420792.5 22
  113.900 19802.0 1
  120.200 10816842.5 562
  137.900 44554.5 2
//

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